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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-05-17 01:25:17 UTC

Update Date

2022-03-07 03:17:46 UTC

HMDB ID

HMDB0060500

Secondary Accession Numbers

HMDB60500

Metabolite Identification

Common Name

NTP

Description

NTP belongs to the class of organic compounds known as pentose phosphates. These are carbohydrate derivatives containing a pentose substituted by one or more phosphate groups. NTP is an extremely weak basic (essentially neutral) compound (based on its pKa). In humans, NTP is involved in the metabolic disorder called the purine nucleoside phosphorylase deficiency pathway.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0060500
     RDKit          3D
NTP
 37 37  0  0  0  0  0  0  0  0999 V2000
   -4.3239    1.5362    0.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9187    0.0951    0.7501 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7829   -0.2168    1.4641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0611   -1.1655    0.7780 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8017   -0.5165    0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1064   -1.5212   -0.0790 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5429   -0.7356   -0.4937 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.7052   -1.6431   -0.1642 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5476   -0.2917   -2.1176 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6365    0.7059    0.4074 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2361    1.2521    0.2025 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.2938    1.8535   -1.1926 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6482    2.4241    1.3310 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2054   -0.1294    0.3228 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7903    0.1488   -0.1479 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.8889    1.0108   -1.3834 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6030    0.8509    1.1674 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -1.3641   -0.5265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576   -1.5916   -0.4269 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7091   -2.6479   -0.1428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6543   -0.3183   -0.6932 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8186   -0.5795   -1.3886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5702    2.1381    1.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2751    1.6078    1.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4741    2.0286   -0.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7378   -0.5700    1.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8060   -2.0161    1.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9959    0.0559   -0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3125    0.1436    1.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428    0.6753   -2.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1233    3.1672    0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0728    0.7629    2.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2244   -1.5879    0.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2133   -1.7679   -1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6371   -2.3347   -0.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9974    0.4229   -1.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4889    0.1176   -1.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 15 18  1  0
  4 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21  2  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  1
  4 27  1  1
  5 28  1  0
  5 29  1  0
  9 30  1  0
 13 31  1  0
 17 32  1  0
 18 33  1  0
 19 34  1  6
 20 35  1  0
 21 36  1  6
 22 37  1  0
M  END

  Mrv0541 05161318252D          

 22 22  0  0  0  0            999 V2000
    2.0198    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7308   -3.2337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9133   -2.0814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5784   -3.0512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3025   -0.9190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9676   -1.8888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8542   -1.1646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0267   -2.8056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7610   -1.8989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1200   -2.0713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2459   -2.5663    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6351   -1.4039    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9405   -1.9851    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  6  0  0  0
  4  2  1  6  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  5  7  1  1  0  0  0
  6  8  1  1  0  0  0
 16  2  1  0  0  0  0
 17  3  1  0  0  0  0
 17  4  1  0  0  0  0
 20  9  1  0  0  0  0
 20 10  1  0  0  0  0
 20 11  2  0  0  0  0
 20 18  1  0  0  0  0
 21 12  1  0  0  0  0
 21 13  2  0  0  0  0
 21 16  1  0  0  0  0
 21 19  1  0  0  0  0
 22 14  1  0  0  0  0
 22 15  2  0  0  0  0
 22 18  1  0  0  0  0
 22 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060500

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C6H15O13P3/c1-3-5(7)6(8)4(17-3)2-16-21(12,13)19-22(14,15)18-20(9,10)11/h3-8H,2H2,1H3,(H,12,13)(H,14,15)(H2,9,10,11)/t3-,4+,5-,6+/m0/s1

> <INCHI_KEY>
UPWHZOYYXHKXLQ-BGPJRJDNSA-N

> <FORMULA>
C6H15O13P3

> <MOLECULAR_WEIGHT>
388.0968

> <EXACT_MASS>
387.972550102

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
28.30241188291433

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({[({[(2R,3S,4R,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid

> <ALOGPS_LOGP>
-0.14

> <JCHEM_LOGP>
-2.488568299

> <ALOGPS_LOGS>
-1.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.531479304369387

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8952830500660021

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6079698140716525

> <JCHEM_POLAR_SURFACE_AREA>
209.50999999999996

> <JCHEM_REFRACTIVITY>
65.9685

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nucleoside triphosphate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060500
     RDKit          3D
NTP
 37 37  0  0  0  0  0  0  0  0999 V2000
   -4.3239    1.5362    0.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9187    0.0951    0.7501 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7829   -0.2168    1.4641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0611   -1.1655    0.7780 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8017   -0.5165    0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1064   -1.5212   -0.0790 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5429   -0.7356   -0.4937 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.7052   -1.6431   -0.1642 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5476   -0.2917   -2.1176 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6365    0.7059    0.4074 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2361    1.2521    0.2025 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.2938    1.8535   -1.1926 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6482    2.4241    1.3310 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2054   -0.1294    0.3228 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7903    0.1488   -0.1479 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.8889    1.0108   -1.3834 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6030    0.8509    1.1674 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -1.3641   -0.5265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576   -1.5916   -0.4269 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7091   -2.6479   -0.1428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6543   -0.3183   -0.6932 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8186   -0.5795   -1.3886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5702    2.1381    1.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2751    1.6078    1.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4741    2.0286   -0.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7378   -0.5700    1.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8060   -2.0161    1.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9959    0.0559   -0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3125    0.1436    1.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428    0.6753   -2.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1233    3.1672    0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0728    0.7629    2.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2244   -1.5879    0.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2133   -1.7679   -1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6371   -2.3347   -0.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9974    0.4229   -1.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4889    0.1176   -1.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 15 18  1  0
  4 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21  2  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  1
  4 27  1  1
  5 28  1  0
  5 29  1  0
  9 30  1  0
 13 31  1  0
 17 32  1  0
 18 33  1  0
 19 34  1  6
 20 35  1  0
 21 36  1  6
 22 37  1  0
M  END

HEADER    PROTEIN                                 16-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-MAY-13         0                                  
HETATM    1  C   UNK     0       3.770   1.651   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.060   3.620   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -1.651   1.651   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -8.831  -6.036   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -9.171  -3.885   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -6.680  -5.696   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -4.298  -1.715   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -1.806  -3.526   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -5.328  -2.174   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -5.650  -5.237   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -2.147  -1.375   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       1.830  -0.290   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -7.021  -3.545   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -3.957  -3.866   0.000  0.00  0.00           O+0
HETATM   20  P   UNK     0      -7.926  -4.790   0.000  0.00  0.00           P+0
HETATM   21  P   UNK     0      -3.052  -2.621   0.000  0.00  0.00           P+0
HETATM   22  P   UNK     0      -5.489  -3.706   0.000  0.00  0.00           P+0
CONECT    1    3                                                            
CONECT    2    4   16                                                       
CONECT    3    1    5   17                                                  
CONECT    4    2    6   17                                                  
CONECT    5    3    6    7                                                  
CONECT    6    4    5    8                                                  
CONECT    7    5                                                            
CONECT    8    6                                                            
CONECT    9   20                                                            
CONECT   10   20                                                            
CONECT   11   20                                                            
CONECT   12   21                                                            
CONECT   13   21                                                            
CONECT   14   22                                                            
CONECT   15   22                                                            
CONECT   16    2   21                                                       
CONECT   17    3    4                                                       
CONECT   18   20   22                                                       
CONECT   19   21   22                                                       
CONECT   20    9   10   11   18                                             
CONECT   21   12   13   16   19                                             
CONECT   22   14   15   18   19                                             
MASTER        0    0    0    0    0    0    0    0   22    0   44    0
END

COMPND    HMDB0060500
HETATM    1  C1  UNL     1      -4.324   1.536   0.866  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.919   0.095   0.750  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.783  -0.217   1.464  1.00  0.00           O  
HETATM    4  C3  UNL     1      -2.061  -1.165   0.778  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.802  -0.516   0.272  1.00  0.00           C  
HETATM    6  O2  UNL     1       0.106  -1.521  -0.079  1.00  0.00           O  
HETATM    7  P1  UNL     1       1.543  -0.736  -0.494  1.00  0.00           P  
HETATM    8  O3  UNL     1       2.705  -1.643  -0.164  1.00  0.00           O  
HETATM    9  O4  UNL     1       1.548  -0.292  -2.118  1.00  0.00           O  
HETATM   10  O5  UNL     1       1.636   0.706   0.407  1.00  0.00           O  
HETATM   11  P2  UNL     1       3.236   1.252   0.203  1.00  0.00           P  
HETATM   12  O6  UNL     1       3.294   1.854  -1.193  1.00  0.00           O  
HETATM   13  O7  UNL     1       3.648   2.424   1.331  1.00  0.00           O  
HETATM   14  O8  UNL     1       4.205  -0.129   0.323  1.00  0.00           O  
HETATM   15  P3  UNL     1       5.790   0.149  -0.148  1.00  0.00           P  
HETATM   16  O9  UNL     1       5.889   1.011  -1.383  1.00  0.00           O  
HETATM   17  O10 UNL     1       6.603   0.851   1.167  1.00  0.00           O  
HETATM   18  O11 UNL     1       6.469  -1.364  -0.526  1.00  0.00           O  
HETATM   19  C5  UNL     1      -2.858  -1.592  -0.427  1.00  0.00           C  
HETATM   20  O12 UNL     1      -3.709  -2.648  -0.143  1.00  0.00           O  
HETATM   21  C6  UNL     1      -3.654  -0.318  -0.693  1.00  0.00           C  
HETATM   22  O13 UNL     1      -4.819  -0.579  -1.389  1.00  0.00           O  
HETATM   23  H1  UNL     1      -3.570   2.138   1.432  1.00  0.00           H  
HETATM   24  H2  UNL     1      -5.275   1.608   1.433  1.00  0.00           H  
HETATM   25  H3  UNL     1      -4.474   2.029  -0.119  1.00  0.00           H  
HETATM   26  H4  UNL     1      -4.738  -0.570   1.104  1.00  0.00           H  
HETATM   27  H5  UNL     1      -1.806  -2.016   1.451  1.00  0.00           H  
HETATM   28  H6  UNL     1      -0.996   0.056  -0.664  1.00  0.00           H  
HETATM   29  H7  UNL     1      -0.313   0.144   1.001  1.00  0.00           H  
HETATM   30  H8  UNL     1       1.343   0.675  -2.255  1.00  0.00           H  
HETATM   31  H9  UNL     1       4.123   3.167   0.861  1.00  0.00           H  
HETATM   32  H10 UNL     1       6.073   0.763   2.004  1.00  0.00           H  
HETATM   33  H11 UNL     1       7.224  -1.588   0.056  1.00  0.00           H  
HETATM   34  H12 UNL     1      -2.213  -1.768  -1.303  1.00  0.00           H  
HETATM   35  H13 UNL     1      -4.637  -2.335  -0.250  1.00  0.00           H  
HETATM   36  H14 UNL     1      -2.997   0.423  -1.169  1.00  0.00           H  
HETATM   37  H15 UNL     1      -5.489   0.118  -1.185  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3   21   26
CONECT    3    4
CONECT    4    5   19   27
CONECT    5    6   28   29
CONECT    6    7
CONECT    7    8    8    9   10
CONECT    9   30
CONECT   10   11
CONECT   11   12   12   13   14
CONECT   13   31
CONECT   14   15
CONECT   15   16   16   17   18
CONECT   17   32
CONECT   18   33
CONECT   19   20   21   34
CONECT   20   35
CONECT   21   22   36
CONECT   22   37
END

HMDB0060500
     RDKit          3D
NTP
 37 37  0  0  0  0  0  0  0  0999 V2000
   -4.3239    1.5362    0.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9187    0.0951    0.7501 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7829   -0.2168    1.4641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0611   -1.1655    0.7780 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8017   -0.5165    0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1064   -1.5212   -0.0790 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5429   -0.7356   -0.4937 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.7052   -1.6431   -0.1642 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5476   -0.2917   -2.1176 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6365    0.7059    0.4074 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2361    1.2521    0.2025 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.2938    1.8535   -1.1926 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6482    2.4241    1.3310 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2054   -0.1294    0.3228 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7903    0.1488   -0.1479 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.8889    1.0108   -1.3834 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6030    0.8509    1.1674 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -1.3641   -0.5265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576   -1.5916   -0.4269 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7091   -2.6479   -0.1428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6543   -0.3183   -0.6932 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8186   -0.5795   -1.3886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5702    2.1381    1.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2751    1.6078    1.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4741    2.0286   -0.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7378   -0.5700    1.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8060   -2.0161    1.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9959    0.0559   -0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3125    0.1436    1.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428    0.6753   -2.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1233    3.1672    0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0728    0.7629    2.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2244   -1.5879    0.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2133   -1.7679   -1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6371   -2.3347   -0.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9974    0.4229   -1.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4889    0.1176   -1.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 15 18  1  0
  4 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21  2  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  1
  4 27  1  1
  5 28  1  0
  5 29  1  0
  9 30  1  0
 13 31  1  0
 17 32  1  0
 18 33  1  0
 19 34  1  6
 20 35  1  0
 21 36  1  6
 22 37  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₆H₁₅O₁₃P₃

Average Molecular Weight

388.0968

Monoisotopic Molecular Weight

387.972550102

IUPAC Name

({[({[(2R,3S,4R,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid

Traditional Name

nucleoside triphosphate

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O

InChI Identifier

InChI=1S/C6H15O13P3/c1-3-5(7)6(8)4(17-3)2-16-21(12,13)19-22(14,15)18-20(9,10)11/h3-8H,2H2,1H3,(H,12,13)(H,14,15)(H2,9,10,11)/t3-,4+,5-,6+/m0/s1

InChI Key

UPWHZOYYXHKXLQ-BGPJRJDNSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pentose phosphates. These are carbohydrate derivatives containing a pentose substituted by one or more phosphate groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Pentose phosphates

Alternative Parents

Substituents

Pentose phosphate
Pentose-5-phosphate
C-glycosyl compound
Glycosyl compound
Monosaccharide phosphate
Monoalkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
Alkyl phosphate
Tetrahydrofuran
Secondary alcohol
1,2-diol
Organoheterocyclic compound
Oxacycle
Ether
Dialkyl ether
Hydrocarbon derivative
Organic oxide
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0060500)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	11.1 g/L	ALOGPS
logP	-0.14	ALOGPS
logP	-2.5	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	0.9	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	209.51 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	65.97 m³·mol⁻¹	ChemAxon
Polarizability	28.3 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	182.684	31661259
DarkChem	[M-H]-	175.611	31661259
DeepCCS	[M+H]+	144.466	30932474
DeepCCS	[M-H]-	141.5	30932474
DeepCCS	[M-2H]-	178.197	30932474
DeepCCS	[M+Na]+	153.22	30932474
AllCCS	[M+H]+	178.6	32859911
AllCCS	[M+H-H2O]+	175.9	32859911
AllCCS	[M+NH4]+	181.0	32859911
AllCCS	[M+Na]+	181.7	32859911
AllCCS	[M-H]-	168.2	32859911
AllCCS	[M+Na-2H]-	168.4	32859911
AllCCS	[M+HCOO]-	168.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
NTP	C[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O	4239.0	Standard polar	33892256
NTP	C[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O	2299.1	Standard non polar	33892256
NTP	C[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O	2884.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
NTP,1TMS,isomer #1	C[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O	2906.7	Semi standard non polar	33892256
NTP,1TMS,isomer #2	C[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O[Si](C)(C)C	2948.2	Semi standard non polar	33892256
NTP,1TMS,isomer #3	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O	2929.8	Semi standard non polar	33892256
NTP,1TMS,isomer #4	C[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)[C@@H](O)[C@H]1O	2944.5	Semi standard non polar	33892256
NTP,1TMS,isomer #5	C[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O	2931.5	Semi standard non polar	33892256
NTP,2TMS,isomer #1	C[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2821.9	Semi standard non polar	33892256
NTP,2TMS,isomer #10	C[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O	2915.4	Semi standard non polar	33892256
NTP,2TMS,isomer #11	C[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O	2909.8	Semi standard non polar	33892256
NTP,2TMS,isomer #2	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O	2858.9	Semi standard non polar	33892256
NTP,2TMS,isomer #3	C[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O	2860.7	Semi standard non polar	33892256
NTP,2TMS,isomer #4	C[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	2870.4	Semi standard non polar	33892256
NTP,2TMS,isomer #5	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O[Si](C)(C)C	2894.1	Semi standard non polar	33892256
NTP,2TMS,isomer #6	C[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)[C@@H](O)[C@H]1O[Si](C)(C)C	2895.1	Semi standard non polar	33892256
NTP,2TMS,isomer #7	C[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	2904.0	Semi standard non polar	33892256
NTP,2TMS,isomer #8	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)[C@@H](O)[C@H]1O	2903.4	Semi standard non polar	33892256
NTP,2TMS,isomer #9	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O	2917.6	Semi standard non polar	33892256
NTP,3TMS,isomer #1	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2797.3	Semi standard non polar	33892256
NTP,3TMS,isomer #1	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2705.8	Standard non polar	33892256
NTP,3TMS,isomer #1	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4042.3	Standard polar	33892256
NTP,3TMS,isomer #10	C[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	2861.8	Semi standard non polar	33892256
NTP,3TMS,isomer #10	C[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	2784.5	Standard non polar	33892256
NTP,3TMS,isomer #10	C[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	3875.0	Standard polar	33892256
NTP,3TMS,isomer #11	C[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	2864.2	Semi standard non polar	33892256
NTP,3TMS,isomer #11	C[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	2759.8	Standard non polar	33892256
NTP,3TMS,isomer #11	C[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	3937.0	Standard polar	33892256
NTP,3TMS,isomer #12	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O	2860.8	Semi standard non polar	33892256
NTP,3TMS,isomer #12	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O	2857.4	Standard non polar	33892256
NTP,3TMS,isomer #12	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O	3778.7	Standard polar	33892256
NTP,3TMS,isomer #13	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O	2875.5	Semi standard non polar	33892256
NTP,3TMS,isomer #13	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O	2840.6	Standard non polar	33892256
NTP,3TMS,isomer #13	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O	3800.7	Standard polar	33892256
NTP,3TMS,isomer #14	C[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O	2858.2	Semi standard non polar	33892256
NTP,3TMS,isomer #14	C[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O	2853.7	Standard non polar	33892256
NTP,3TMS,isomer #14	C[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O	3793.4	Standard polar	33892256
NTP,3TMS,isomer #2	C[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2794.3	Semi standard non polar	33892256
NTP,3TMS,isomer #2	C[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2714.2	Standard non polar	33892256
NTP,3TMS,isomer #2	C[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3993.6	Standard polar	33892256
NTP,3TMS,isomer #3	C[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2808.7	Semi standard non polar	33892256
NTP,3TMS,isomer #3	C[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2698.7	Standard non polar	33892256
NTP,3TMS,isomer #3	C[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4105.2	Standard polar	33892256
NTP,3TMS,isomer #4	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O	2815.3	Semi standard non polar	33892256
NTP,3TMS,isomer #4	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O	2789.5	Standard non polar	33892256
NTP,3TMS,isomer #4	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O	3841.7	Standard polar	33892256
NTP,3TMS,isomer #5	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	2821.3	Semi standard non polar	33892256
NTP,3TMS,isomer #5	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	2769.4	Standard non polar	33892256
NTP,3TMS,isomer #5	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	3945.8	Standard polar	33892256
NTP,3TMS,isomer #6	C[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	2817.7	Semi standard non polar	33892256
NTP,3TMS,isomer #6	C[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	2786.1	Standard non polar	33892256
NTP,3TMS,isomer #6	C[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	3913.9	Standard polar	33892256
NTP,3TMS,isomer #7	C[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	2818.6	Semi standard non polar	33892256
NTP,3TMS,isomer #7	C[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	2762.4	Standard non polar	33892256
NTP,3TMS,isomer #7	C[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	3970.6	Standard polar	33892256
NTP,3TMS,isomer #8	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)[C@@H](O)[C@H]1O[Si](C)(C)C	2858.0	Semi standard non polar	33892256
NTP,3TMS,isomer #8	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)[C@@H](O)[C@H]1O[Si](C)(C)C	2788.8	Standard non polar	33892256
NTP,3TMS,isomer #8	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)[C@@H](O)[C@H]1O[Si](C)(C)C	3810.3	Standard polar	33892256
NTP,3TMS,isomer #9	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	2868.7	Semi standard non polar	33892256
NTP,3TMS,isomer #9	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	2768.7	Standard non polar	33892256
NTP,3TMS,isomer #9	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	3919.2	Standard polar	33892256
NTP,4TMS,isomer #1	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2787.5	Semi standard non polar	33892256
NTP,4TMS,isomer #1	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2751.9	Standard non polar	33892256
NTP,4TMS,isomer #1	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3643.9	Standard polar	33892256
NTP,4TMS,isomer #10	C[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	2871.8	Semi standard non polar	33892256
NTP,4TMS,isomer #10	C[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	2804.2	Standard non polar	33892256
NTP,4TMS,isomer #10	C[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	3571.8	Standard polar	33892256
NTP,4TMS,isomer #11	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O	2877.0	Semi standard non polar	33892256
NTP,4TMS,isomer #11	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O	2872.3	Standard non polar	33892256
NTP,4TMS,isomer #11	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O	3485.2	Standard polar	33892256
NTP,4TMS,isomer #2	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2814.4	Semi standard non polar	33892256
NTP,4TMS,isomer #2	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2728.7	Standard non polar	33892256
NTP,4TMS,isomer #2	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3771.5	Standard polar	33892256
NTP,4TMS,isomer #3	C[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2810.1	Semi standard non polar	33892256
NTP,4TMS,isomer #3	C[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2743.0	Standard non polar	33892256
NTP,4TMS,isomer #3	C[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3709.2	Standard polar	33892256
NTP,4TMS,isomer #4	C[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2810.4	Semi standard non polar	33892256
NTP,4TMS,isomer #4	C[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2725.3	Standard non polar	33892256
NTP,4TMS,isomer #4	C[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3796.5	Standard polar	33892256
NTP,4TMS,isomer #5	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	2829.5	Semi standard non polar	33892256
NTP,4TMS,isomer #5	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	2811.1	Standard non polar	33892256
NTP,4TMS,isomer #5	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	3609.9	Standard polar	33892256
NTP,4TMS,isomer #6	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	2835.0	Semi standard non polar	33892256
NTP,4TMS,isomer #6	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	2794.7	Standard non polar	33892256
NTP,4TMS,isomer #6	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	3656.6	Standard polar	33892256
NTP,4TMS,isomer #7	C[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	2826.3	Semi standard non polar	33892256
NTP,4TMS,isomer #7	C[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	2804.9	Standard non polar	33892256
NTP,4TMS,isomer #7	C[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	3633.3	Standard polar	33892256
NTP,4TMS,isomer #8	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	2872.2	Semi standard non polar	33892256
NTP,4TMS,isomer #8	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	2812.0	Standard non polar	33892256
NTP,4TMS,isomer #8	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	3557.7	Standard polar	33892256
NTP,4TMS,isomer #9	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	2877.7	Semi standard non polar	33892256
NTP,4TMS,isomer #9	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	2796.3	Standard non polar	33892256
NTP,4TMS,isomer #9	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	3610.5	Standard polar	33892256
NTP,5TMS,isomer #1	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2820.8	Semi standard non polar	33892256
NTP,5TMS,isomer #1	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2769.8	Standard non polar	33892256
NTP,5TMS,isomer #1	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3404.0	Standard polar	33892256
NTP,5TMS,isomer #2	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2828.5	Semi standard non polar	33892256
NTP,5TMS,isomer #2	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2753.4	Standard non polar	33892256
NTP,5TMS,isomer #2	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3461.5	Standard polar	33892256
NTP,5TMS,isomer #3	C[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2810.7	Semi standard non polar	33892256
NTP,5TMS,isomer #3	C[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2758.8	Standard non polar	33892256
NTP,5TMS,isomer #3	C[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3420.3	Standard polar	33892256
NTP,5TMS,isomer #4	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	2854.5	Semi standard non polar	33892256
NTP,5TMS,isomer #4	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	2809.6	Standard non polar	33892256
NTP,5TMS,isomer #4	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	3298.7	Standard polar	33892256
NTP,5TMS,isomer #5	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	2885.5	Semi standard non polar	33892256
NTP,5TMS,isomer #5	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	2807.6	Standard non polar	33892256
NTP,5TMS,isomer #5	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	3243.3	Standard polar	33892256
NTP,6TMS,isomer #1	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2839.7	Semi standard non polar	33892256
NTP,6TMS,isomer #1	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2775.5	Standard non polar	33892256
NTP,6TMS,isomer #1	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3140.8	Standard polar	33892256
NTP,1TBDMS,isomer #1	C[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3127.5	Semi standard non polar	33892256
NTP,1TBDMS,isomer #2	C[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3172.6	Semi standard non polar	33892256
NTP,1TBDMS,isomer #3	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O	3169.5	Semi standard non polar	33892256
NTP,1TBDMS,isomer #4	C[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)[C@@H](O)[C@H]1O	3178.8	Semi standard non polar	33892256
NTP,1TBDMS,isomer #5	C[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O	3172.1	Semi standard non polar	33892256
NTP,2TBDMS,isomer #1	C[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3209.7	Semi standard non polar	33892256
NTP,2TBDMS,isomer #10	C[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O	3287.5	Semi standard non polar	33892256
NTP,2TBDMS,isomer #11	C[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O	3284.0	Semi standard non polar	33892256
NTP,2TBDMS,isomer #2	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3248.0	Semi standard non polar	33892256
NTP,2TBDMS,isomer #3	C[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3250.1	Semi standard non polar	33892256
NTP,2TBDMS,isomer #4	C[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3253.6	Semi standard non polar	33892256
NTP,2TBDMS,isomer #5	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3294.4	Semi standard non polar	33892256
NTP,2TBDMS,isomer #6	C[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3295.7	Semi standard non polar	33892256
NTP,2TBDMS,isomer #7	C[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3306.7	Semi standard non polar	33892256
NTP,2TBDMS,isomer #8	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)[C@@H](O)[C@H]1O	3283.9	Semi standard non polar	33892256
NTP,2TBDMS,isomer #9	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O	3294.4	Semi standard non polar	33892256
NTP,3TBDMS,isomer #1	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3368.4	Semi standard non polar	33892256
NTP,3TBDMS,isomer #1	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3191.5	Standard non polar	33892256
NTP,3TBDMS,isomer #1	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4258.2	Standard polar	33892256
NTP,3TBDMS,isomer #10	C[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3426.6	Semi standard non polar	33892256
NTP,3TBDMS,isomer #10	C[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3262.7	Standard non polar	33892256
NTP,3TBDMS,isomer #10	C[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4075.2	Standard polar	33892256
NTP,3TBDMS,isomer #11	C[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3424.7	Semi standard non polar	33892256
NTP,3TBDMS,isomer #11	C[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3211.5	Standard non polar	33892256
NTP,3TBDMS,isomer #11	C[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4178.1	Standard polar	33892256
NTP,3TBDMS,isomer #12	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O	3399.6	Semi standard non polar	33892256
NTP,3TBDMS,isomer #12	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O	3329.8	Standard non polar	33892256
NTP,3TBDMS,isomer #12	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O	3991.8	Standard polar	33892256
NTP,3TBDMS,isomer #13	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O	3412.6	Semi standard non polar	33892256
NTP,3TBDMS,isomer #13	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O	3274.1	Standard non polar	33892256
NTP,3TBDMS,isomer #13	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O	4064.0	Standard polar	33892256
NTP,3TBDMS,isomer #14	C[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O	3395.6	Semi standard non polar	33892256
NTP,3TBDMS,isomer #14	C[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O	3284.6	Standard non polar	33892256
NTP,3TBDMS,isomer #14	C[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O	4028.4	Standard polar	33892256
NTP,3TBDMS,isomer #2	C[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3373.3	Semi standard non polar	33892256
NTP,3TBDMS,isomer #2	C[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3198.8	Standard non polar	33892256
NTP,3TBDMS,isomer #2	C[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4195.3	Standard polar	33892256
NTP,3TBDMS,isomer #3	C[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3362.7	Semi standard non polar	33892256
NTP,3TBDMS,isomer #3	C[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3196.6	Standard non polar	33892256
NTP,3TBDMS,isomer #3	C[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4303.4	Standard polar	33892256
NTP,3TBDMS,isomer #4	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3370.7	Semi standard non polar	33892256
NTP,3TBDMS,isomer #4	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3254.3	Standard non polar	33892256
NTP,3TBDMS,isomer #4	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4073.1	Standard polar	33892256
NTP,3TBDMS,isomer #5	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3371.2	Semi standard non polar	33892256
NTP,3TBDMS,isomer #5	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3248.5	Standard non polar	33892256
NTP,3TBDMS,isomer #5	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4180.2	Standard polar	33892256
NTP,3TBDMS,isomer #6	C[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3369.0	Semi standard non polar	33892256
NTP,3TBDMS,isomer #6	C[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3264.8	Standard non polar	33892256
NTP,3TBDMS,isomer #6	C[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4123.2	Standard polar	33892256
NTP,3TBDMS,isomer #7	C[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3369.3	Semi standard non polar	33892256
NTP,3TBDMS,isomer #7	C[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3212.7	Standard non polar	33892256
NTP,3TBDMS,isomer #7	C[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4220.1	Standard polar	33892256
NTP,3TBDMS,isomer #8	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3425.7	Semi standard non polar	33892256
NTP,3TBDMS,isomer #8	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3256.3	Standard non polar	33892256
NTP,3TBDMS,isomer #8	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4036.6	Standard polar	33892256
NTP,3TBDMS,isomer #9	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3426.8	Semi standard non polar	33892256
NTP,3TBDMS,isomer #9	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3248.7	Standard non polar	33892256
NTP,3TBDMS,isomer #9	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4147.6	Standard polar	33892256
NTP,4TBDMS,isomer #1	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3560.1	Semi standard non polar	33892256
NTP,4TBDMS,isomer #1	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3310.5	Standard non polar	33892256
NTP,4TBDMS,isomer #1	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3896.4	Standard polar	33892256
NTP,4TBDMS,isomer #10	C[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3598.8	Semi standard non polar	33892256
NTP,4TBDMS,isomer #10	C[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3322.6	Standard non polar	33892256
NTP,4TBDMS,isomer #10	C[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3819.4	Standard polar	33892256
NTP,4TBDMS,isomer #11	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O	3558.9	Semi standard non polar	33892256
NTP,4TBDMS,isomer #11	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O	3382.2	Standard non polar	33892256
NTP,4TBDMS,isomer #11	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O	3724.1	Standard polar	33892256
NTP,4TBDMS,isomer #2	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3567.1	Semi standard non polar	33892256
NTP,4TBDMS,isomer #2	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3301.7	Standard non polar	33892256
NTP,4TBDMS,isomer #2	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4032.0	Standard polar	33892256
NTP,4TBDMS,isomer #3	C[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3562.0	Semi standard non polar	33892256
NTP,4TBDMS,isomer #3	C[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3315.3	Standard non polar	33892256
NTP,4TBDMS,isomer #3	C[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3938.6	Standard polar	33892256
NTP,4TBDMS,isomer #4	C[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3568.1	Semi standard non polar	33892256
NTP,4TBDMS,isomer #4	C[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3273.4	Standard non polar	33892256
NTP,4TBDMS,isomer #4	C[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4069.9	Standard polar	33892256
NTP,4TBDMS,isomer #5	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3544.0	Semi standard non polar	33892256
NTP,4TBDMS,isomer #5	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3358.1	Standard non polar	33892256
NTP,4TBDMS,isomer #5	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3836.5	Standard polar	33892256
NTP,4TBDMS,isomer #6	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3562.2	Semi standard non polar	33892256
NTP,4TBDMS,isomer #6	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3311.2	Standard non polar	33892256
NTP,4TBDMS,isomer #6	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3918.9	Standard polar	33892256
NTP,4TBDMS,isomer #7	C[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3544.3	Semi standard non polar	33892256
NTP,4TBDMS,isomer #7	C[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3323.8	Standard non polar	33892256
NTP,4TBDMS,isomer #7	C[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3874.9	Standard polar	33892256
NTP,4TBDMS,isomer #8	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3596.8	Semi standard non polar	33892256
NTP,4TBDMS,isomer #8	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3356.4	Standard non polar	33892256
NTP,4TBDMS,isomer #8	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3792.2	Standard polar	33892256
NTP,4TBDMS,isomer #9	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3608.1	Semi standard non polar	33892256
NTP,4TBDMS,isomer #9	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3310.2	Standard non polar	33892256
NTP,4TBDMS,isomer #9	C[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3875.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - NTP GC-MS (Non-derivatized) - 70eV, Positive	splash10-0bvm-9226000000-bbc211b3986b2d6a18e8	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - NTP GC-MS (2 TMS) - 70eV, Positive	splash10-00mk-9442310000-73faed86356ad6c07721	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - NTP GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - NTP 10V, Positive-QTOF	splash10-00gu-4769000000-882c5c65fab41fec9e1a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - NTP 20V, Positive-QTOF	splash10-01qd-4961000000-386d18af161473fd9b7d	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - NTP 40V, Positive-QTOF	splash10-05is-9200000000-7cccd5dcc1accc4a19bd	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - NTP 10V, Negative-QTOF	splash10-000i-0029000000-d1025adb6a245e40f6d4	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - NTP 20V, Negative-QTOF	splash10-03fr-9231000000-81fe09787fb98f392c65	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - NTP 40V, Negative-QTOF	splash10-056r-9400000000-fec9b2ca1fc162c85dd9	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - NTP 10V, Positive-QTOF	splash10-000i-0009000000-a7cb7e18eae02a3e99b9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - NTP 20V, Positive-QTOF	splash10-0019-1419000000-6a5deac7959bb89f4524	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - NTP 40V, Positive-QTOF	splash10-0002-9400000000-ff8173a59f875e04c5a7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - NTP 10V, Negative-QTOF	splash10-000i-0009000000-37feff2eb6ff4b7ca253	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - NTP 20V, Negative-QTOF	splash10-002r-4779000000-cadf8b015b3fa50d0381	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - NTP 40V, Negative-QTOF	splash10-056r-9800000000-65c492ea383991746d4e	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

NTP

METLIN ID

Not Available

PubChem Compound

131769914

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Magrane M: UniProt Knowledgebase: a hub of integrated protein data. Database (Oxford). 2011 Mar 29;2011:bar009. doi: 10.1093/database/bar009. Print 2011. [PubMed:21447597 ]
Fouqueau T, Zeller ME, Cheung AC, Cramer P, Thomm M: The RNA polymerase trigger loop functions in all three phases of the transcription cycle. Nucleic Acids Res. 2013 Aug;41(14):7048-59. doi: 10.1093/nar/gkt433. Epub 2013 Jun 3. [PubMed:23737452 ]
Das U, Wang LK, Smith P, Shuman S: Structural and biochemical analysis of the phosphate donor specificity of the polynucleotide kinase component of the bacterial pnkp*hen1 RNA repair system. Biochemistry. 2013 Jul 9;52(27):4734-43. doi: 10.1021/bi400412x. Epub 2013 Jun 26. [PubMed:23721485 ]

Enzymes

Enzyme Details

1. Deoxycytidine kinase

General function:: Involved in ATP binding
Specific function:: Required for the phosphorylation of the deoxyribonucleosides deoxycytidine (dC), deoxyguanosine (dG) and deoxyadenosine (dA). Has broad substrate specificity, and does not display selectivity based on the chirality of the substrate. It is also an essential enzyme for the phosphorylation of numerous nucleoside analogs widely employed as antiviral and chemotherapeutic agents.
Gene Name:: DCK
Uniprot ID:: P27707
Molecular weight:: 30518.315

Reactions

NTP + Deoxycytidine → NDP + dCMP	details

Enzyme Details

2. GTP:AMP phosphotransferase, mitochondrial

General function:: Involved in ATP binding
Specific function:: Not Available
Gene Name:: AK3
Uniprot ID:: Q9UIJ7
Molecular weight:: 21013.93

Reactions

NTP + Adenosine monophosphate → NDP + ADP	details

Enzyme Details

3. Cancer-related nucleoside-triphosphatase

General function:: Involved in nucleotide binding
Specific function:: Has nucleotide phosphatase activity towards ATP, GTP, CTP, TTP and UTP. Hydrolyzes nucleoside diphosphates with lower efficiency.
Gene Name:: NTPCR
Uniprot ID:: Q9BSD7
Molecular weight:: 20712.935

Reactions

NTP + Water → NDP + Phosphate	details

Showing metabocard for NTP (HMDB0060500)

MOL for HMDB0060500 (NTP)

3D MOL for HMDB0060500 (NTP)

3D SDF for HMDB0060500 (NTP)

3D-SDF for HMDB0060500 (NTP)

PDB for HMDB0060500 (NTP)

3D PDB for HMDB0060500 (NTP)

SMILES for HMDB0060500 (NTP)

INCHI for HMDB0060500 (NTP)

Structure for HMDB0060500 (NTP)

3D Structure for HMDB0060500 (NTP)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions

Reactions

Reactions